2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C39H56FN3O8 — CID 118089359

IUPAC2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OCC(C)C)cc3c2)CC1
InChIInChI=1S/C39H56FN3O8/c1-23(2)22-49-37(46)33-20-27-19-28(13-16-32(27)50-33)41-35(44)34-30(24-11-14-29(48-6)15-12-24)17-18-43(34)36(45)26-9-7-25(8-10-26)31(21-40)42-38(47)51-39(3,4)5/h13,16,19-20,23-26,29-31,34H,7-12,14-15,17-18,21-22H2,1-6H3,(H,41,44)(H,42,47)/t24?,25?,26?,29?,30-,31+,34+/m0/s1
InChIKeyMIRHTIMLUKROIX-VDYGSOOSSA-N
MW713.89 g/mol
LogP7.28
Rot. Bonds11

About 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118089359) has the molecular formula C39H56FN3O8 and a molecular weight of 713.89 g/mol. Its IUPAC name is 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
PubChem CID118089359
Molecular FormulaC39H56FN3O8
Molecular Weight713.89 g/mol
Exact Mass713.41
IUPAC Name2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OCC(C)C)cc3c2)CC1
InChIInChI=1S/C39H56FN3O8/c1-23(2)22-49-37(46)33-20-27-19-28(13-16-32(27)50-33)41-35(44)34-30(24-11-14-29(48-6)15-12-24)17-18-43(34)36(45)26-9-7-25(8-10-26)31(21-40)42-38(47)51-39(3,4)5/h13,16,19-20,23-26,29-31,34H,7-12,14-15,17-18,21-22H2,1-6H3,(H,41,44)(H,42,47)/t24?,25?,26?,29?,30-,31+,34+/m0/s1
InChIKeyMIRHTIMLUKROIX-VDYGSOOSSA-N
XLogP7.28
TPSA136.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.89
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118089359) is 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OCC(C)C)cc3c2)CC1.
What is the InChIKey of 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is MIRHTIMLUKROIX-VDYGSOOSSA-N. The full InChI is InChI=1S/C39H56FN3O8/c1-23(2)22-49-37(46)33-20-27-19-28(13-16-32(27)50-33)41-35(44)34-30(24-11-14-29(48-6)15-12-24)17-18-43(34)36(45)26-9-7-25(8-10-26)31(21-40)42-38(47)51-39(3,4)5/h13,16,19-20,23-26,29-31,34H,7-12,14-15,17-18,21-22H2,1-6H3,(H,41,44)(H,42,47)/t24?,25?,26?,29?,30-,31+,34+/m0/s1.
What are the key properties of 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 713.89 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118089359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).